#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004910.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20004910
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C8 N4 S3'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.99999
_cell_angle_beta                 58.54208
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   12.75984
_cell_length_b                   6.71547
_cell_length_c                   6.27671
_cell_volume                     458.791
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.714809 0.083638 0.869661 Biso 1.000000 C
C2 1.0 0.285191 0.583638 0.130339 Biso 1.000000 C
C3 1.0 0.689339 0.284526 0.841755 Biso 1.000000 C
C4 1.0 0.310661 0.784526 0.158245 Biso 1.000000 C
C5 1.0 0.885751 0.402656 0.846808 Biso 1.000000 C
C6 1.0 0.114249 0.902656 0.153192 Biso 1.000000 C
C7 1.0 0.914254 0.209193 0.864815 Biso 1.000000 C
C8 1.0 0.085746 0.709193 0.135185 Biso 1.000000 C
C9 1.0 0.619771 0.290271 0.729807 Biso 1.000000 C
C10 1.0 0.380229 0.790271 0.270193 Biso 1.000000 C
C11 1.0 0.980843 0.546314 0.737276 Biso 1.000000 C
C12 1.0 0.019157 0.046314 0.262724 Biso 1.000000 C
C13 1.0 0.038756 0.154889 0.765020 Biso 1.000000 C
C14 1.0 0.961244 0.654889 0.234980 Biso 1.000000 C
C15 1.0 0.577094 0.458940 0.664436 Biso 1.000000 C
C16 1.0 0.422906 0.958941 0.335564 Biso 1.000000 C
N1 1.0 0.539739 0.597569 0.611571 Biso 1.000000 N
N2 1.0 0.460261 0.097569 0.388429 Biso 1.000000 N
N3 1.0 0.059929 0.664222 0.652509 Biso 1.000000 N
N4 1.0 0.940071 0.164222 0.347491 Biso 1.000000 N
N5 1.0 0.141543 0.111234 0.684013 Biso 1.000000 N
N6 1.0 0.858457 0.611234 0.315987 Biso 1.000000 N
N7 1.0 0.668847 0.944525 0.793007 Biso 1.000000 N
N8 1.0 0.331153 0.444525 0.206993 Biso 1.000000 N
S1 1.0 0.737128 0.488313 0.942999 Biso 1.000000 S
S2 1.0 0.262872 0.988313 0.057001 Biso 1.000000 S
S3 1.0 0.804595 0.016926 0.997905 Biso 1.000000 S
S4 1.0 0.195405 0.516926 0.002095 Biso 1.000000 S
S5 1.0 0.590845 0.046840 0.680725 Biso 1.000000 S
S6 1.0 0.409155 0.546840 0.319275 Biso 1.000000 S
